(6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H32N2O2S — CID 126083310

About (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126083310) has the molecular formula C31H32N2O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126083310
• Molecular Formula: C31H32N2O2S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.22
• IUPAC Name: (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc2ccccc2c1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C31H32N2O2S/c1-31(2,3)21-15-16-24-27(18-21)36-30(28(24)29(34)33-22-11-6-5-7-12-22)32-19-25-23-13-9-8-10-20(23)14-17-26(25)35-4/h5-14,17,19,21H,15-16,18H2,1-4H3,(H,33,34)/t21-/m0/s1
• InChIKey: CNQMGBDQPZOGEM-NRFANRHFSA-N
• XLogP: 8.06
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126083310) is (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc2ccccc2c1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CC[C@H](C(C)(C)C)C2.

What is the InChIKey of (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is CNQMGBDQPZOGEM-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N2O2S/c1-31(2,3)21-15-16-24-27(18-21)36-30(28(24)29(34)33-22-11-6-5-7-12-22)32-19-25-23-13-9-8-10-20(23)14-17-26(25)35-4/h5-14,17,19,21H,15-16,18H2,1-4H3,(H,33,34)/t21-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 496.68 g/mol, XLogP of 8.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-2-[(2-methoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126083310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).